O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate

C29H48O3S2Si — CID 157243662

IUPACO-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@]12CC(C)=C[C@]13C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H48O3S2Si/c1-16-14-28-17(2)13-20-22(27(20,8)9)21(24(28)30)23(32-35(11,12)26(5,6)7)18(3)19(4)29(28,15-16)31-25(33)34-10/h14,17-23H,13,15H2,1-12H3/t17-,18-,19-,20-,21-,22-,23-,28+,29-/m1/s1
InChIKeyNYYLVWVLCWHXCD-DUARSUEJSA-N
MW536.92 g/mol
LogP7.90
Rot. Bonds3

About O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate

O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate (PubChem CID 157243662) has the molecular formula C29H48O3S2Si and a molecular weight of 536.92 g/mol. Its IUPAC name is O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate
PubChem CID157243662
Molecular FormulaC29H48O3S2Si
Molecular Weight536.92 g/mol
Exact Mass536.28
IUPAC NameO-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@]12CC(C)=C[C@]13C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H48O3S2Si/c1-16-14-28-17(2)13-20-22(27(20,8)9)21(24(28)30)23(32-35(11,12)26(5,6)7)18(3)19(4)29(28,15-16)31-25(33)34-10/h14,17-23H,13,15H2,1-12H3/t17-,18-,19-,20-,21-,22-,23-,28+,29-/m1/s1
InChIKeyNYYLVWVLCWHXCD-DUARSUEJSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.92
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate (CID 157243662) is O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate is CSC(=S)O[C@@]12CC(C)=C[C@]13C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]2C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate?
The InChIKey is NYYLVWVLCWHXCD-DUARSUEJSA-N. The full InChI is InChI=1S/C29H48O3S2Si/c1-16-14-28-17(2)13-20-22(27(20,8)9)21(24(28)30)23(32-35(11,12)26(5,6)7)18(3)19(4)29(28,15-16)31-25(33)34-10/h14,17-23H,13,15H2,1-12H3/t17-,18-,19-,20-,21-,22-,23-,28+,29-/m1/s1.
What are the key properties of O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate?
O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate has a molecular weight of 536.92 g/mol, XLogP of 7.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,5R,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyl-15-oxo-5-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] methylsulfanylmethanethioate is sourced from PubChem (CID 157243662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).